1.0
2019-08-26 17:02:02 UTC
2019-11-26 03:24:13 UTC
FDB093537
sitosteryl-18:2
C8H16O
128.212
128.120115134
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate
CC(O)CCC=C(C)C
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
OHEFFKYYKJVVOX-UHFFFAOYSA-N
belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
Triterpenoids
Organic compounds
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Aliphatic homopolycyclic compounds
C24-propyl sterols and derivatives
Carbonyl compounds
Carboxylic acid esters
Delta-5-steroids
Hydrocarbon derivatives
Lineolic acids and derivatives
Monocarboxylic acids and derivatives
Organic oxides
Steroid esters
Aliphatic homopolycyclic compound
C24-propyl-sterol-skeleton
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Delta-5-steroid
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Octadecanoid
Organic oxide
Organic oxygen compound
Organooxygen compound
Steroid
Steroid ester
Triterpenoid
Steryl esters
logp
10.57
logs
-8.07
solubility
5.75e-06 g/l
logp
14.93
pka_strongest_basic
-7
iupac
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate
average_mass
128.212
mono_mass
128.120115134
smiles
CC(O)CCC=C(C)C
formula
C8H16O
inchi
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
inchikey
OHEFFKYYKJVVOX-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
214.79
polarizability
88.87
rotatable_bond_count
22
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Amaranth
Type 1
specific
Amaranthus
3564
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
Breakfast cereal
Type 2
specific
Bulgur
Type 2
specific
Cereals and cereal products
Unknown
generic
Common buckwheat
Type 1
specific
Fagopyrum esculentum
3617
Common wheat
Type 1
specific
Triticum aestivum
4565
Corn
Type 1
specific
Zea mays
4577
Flour
Type 2
specific
Hard wheat
Type 1
specific
Triticum durum
4567
Millet
Type 1
specific
Panicum miliaceum
4540
Oat
Type 1
specific
Avena sativa
4498
Oriental wheat
Type 1
specific
Triticum turanicum
376534
Quinoa
Type 1
specific
Chenopodium quinoa
63459
Red rice
Type 1
specific
Oryza rufipogon
4529
Rice
Type 1
specific
Oryza sativa
4530
Rye
Type 1
specific
Secale cereale
4550
Sorghum
Type 1
specific
Sorghum bicolor
4558
Soy bean
Type 1
specific
Glycine max
3847
Spelt
Type 1
specific
Triticum spelta
58933
Tartary buckwheat
Type 1
specific
Fagopyrum tataricum
62330
Teff
Type 1
specific
Eragrostis tef
110835
Triticale
Type 1
specific
X Triticosecale rimpaui
Wheat
Type 1
specific
Triticum
4564
Wild rice
Type 1
specific
Zizania
15949